14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

C41H34N4O7 — CID 156682839

IUPAC14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
SMILESCOc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCc6ccccn6)c(NCc6ccccn6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C41H34N4O7/c1-19-12-25-31-34-29(30-22(18-47)14-27(50)33-35(30)36(31)37(28(19)20(2)48)41(52-3)40(33)51)21(17-46)13-26(49)32(34)39(45-16-24-9-5-7-11-43-24)38(25)44-15-23-8-4-6-10-42-23/h4-14,28,44-47,51H,15-18H2,1-3H3
InChIKeyZQXPLXDFVAJLHY-UHFFFAOYSA-N
MW694.74 g/mol
LogP5.70
Rot. Bonds10

About 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione (PubChem CID 156682839) has the molecular formula C41H34N4O7 and a molecular weight of 694.74 g/mol. Its IUPAC name is 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione.

Molecular Properties

Compound Name14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
PubChem CID156682839
Molecular FormulaC41H34N4O7
Molecular Weight694.74 g/mol
Exact Mass694.24
IUPAC Name14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
SMILESCOc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCc6ccccn6)c(NCc6ccccn6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C41H34N4O7/c1-19-12-25-31-34-29(30-22(18-47)14-27(50)33-35(30)36(31)37(28(19)20(2)48)41(52-3)40(33)51)21(17-46)13-26(49)32(34)39(45-16-24-9-5-7-11-43-24)38(25)44-15-23-8-4-6-10-42-23/h4-14,28,44-47,51H,15-18H2,1-3H3
InChIKeyZQXPLXDFVAJLHY-UHFFFAOYSA-N
XLogP5.70
TPSA170.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?
The IUPAC name of 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione (CID 156682839) is 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione.
What is the SMILES notation for 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?
The canonical SMILES for 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCc6ccccn6)c(NCc6ccccn6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.
What is the InChIKey of 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?
The InChIKey is ZQXPLXDFVAJLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O7/c1-19-12-25-31-34-29(30-22(18-47)14-27(50)33-35(30)36(31)37(28(19)20(2)48)41(52-3)40(33)51)21(17-46)13-26(49)32(34)39(45-16-24-9-5-7-11-43-24)38(25)44-15-23-8-4-6-10-42-23/h4-14,28,44-47,51H,15-18H2,1-3H3.
What are the key properties of 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?
14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione has a molecular weight of 694.74 g/mol, XLogP of 5.70, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione is sourced from PubChem (CID 156682839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).